Some .fchk files wont open in GaussView5.0 (Update)
A couple of weeks ago I posted a solution for a common error regarding .fchk files that will display the error below when opened with GaussView5.0. As I expected, this error has to do with the use of diffuse functions in the basis set and is related to a change of format between Gaussian versions.
CConnectionGFCHK::Parse_GFCHK() Missing or bad data: Alpha Orbital Energies Line Number 1234
Although the method described in the previous post works just fine, the following update is a better approach. Due to a change of spelling between G03 and G09 (which has been corrected for G09 but not available for GV versions prior to 5.0.9) one must change “independent” for “independant”
To make the change directly from the terminal the following command is needed:
sed -i 's/independent/independant/g' file.fchk
Alternatively you can redirect the output to a new file
sed -e 's/independent/independant/g' file.fchk > newfile.fchk
if you want to keep the old version and work with a new one.
Of course this edition can be performed manually with any text editor available (for example if you work in Windows) but solutions from the terminal always seem easier and a lot more fun to me.
Thanks to Dr. Fernando Cortés for sharing his insight into this issue.
Posted on May 19, 2014, in Computational Chemistry, Gaussian, Tricks, Visualization, White papers and tagged basis functions, basis set, CConnectionGFCHK::Parse_GFCHK(), checkpoint file, Computational and Theoretical Chemistry, diffuse functions, fchk files, formatted checkpoint file, Gaussian, GaussView, Tricks, Visualization. Bookmark the permalink. 2 Comments.